Chemical Components in the PDB

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F1A : Summary

Code

F1A

One-letter code

X

Molecule name

2,4,6-trimethylbenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4,6-trimethylbenzenesulfonamide
OpenEye OEToolkits 1.9.2 2,4,6-trimethylbenzenesulfonamide

Formula

C9 H13 N O2 S

Formal charge

0

Molecular weight

199.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1c(cc(cc1C)C)C
SMILES CACTVS 3.385 Cc1cc(C)c(c(C)c1)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(c(c(c1)C)S(=O)(=O)N)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)c(c(C)c1)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(c(c(c1)C)S(=O)(=O)N)C

IUPAC InChI

InChI=1S/C9H13NO2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H2,10,11,12)

IUPAC InChI key

YECJUZIGFPJWGQ-UHFFFAOYSA-N
F1A

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-30

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned